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Merge branch 'develop' into tight-ctest_script

This commit is contained in:
Paul R. C. Kent 2019-10-15 13:55:56 -04:00 committed by GitHub
parent c060201dc5 de45bd6829
commit ae1d897502
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3 changed files with 384 additions and 384 deletions
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44
tests/molecules/LiH_dimer_pp/CMakeLists.txt
View File

@ -96,15 +96,15 @@ IF (NOT QMC_CUDA)
# LiH molecular dimer pseudopotential tests
IF(QMC_MIXED_PRECISION)
LIST(APPEND DET_LIH_PP_SCALARS "kinetic" "0.14529655 0.00012115")
LIST(APPEND DET_LIH_PP_SCALARS "totenergy" "-0.72276621 0.00012158")
LIST(APPEND DET_LIH_PP_SCALARS "eeenergy" "0.44908026 0.00000069")
LIST(APPEND DET_LIH_PP_SCALARS "potential" "-0.86806275 0.00000076")
LIST(APPEND DET_LIH_PP_SCALARS "ionion" "0.33179335 0.0000002")
LIST(APPEND DET_LIH_PP_SCALARS "localecp" "-1.64893636 0.0000014")
LIST(APPEND DET_LIH_PP_SCALARS "kinetic" "0.14526597 0.00009298")
LIST(APPEND DET_LIH_PP_SCALARS "totenergy" "-0.72279678 0.00009313")
LIST(APPEND DET_LIH_PP_SCALARS "eeenergy" "0.44908009 0.000001")
LIST(APPEND DET_LIH_PP_SCALARS "potential" "-0.86806275 0.000001")
LIST(APPEND DET_LIH_PP_SCALARS "ionion" "0.33179336 0.000001")
LIST(APPEND DET_LIH_PP_SCALARS "localecp" "-1.64893620 0.00000134")
LIST(APPEND DET_LIH_PP_SCALARS "nonlocalecp" "0.00000000 0.000001")
LIST(APPEND DET_LIH_PP_SCALARS "samples" "9.00000000 0.0")
LIST(APPEND DET_LIH_PP_SCALARS "flux" "1.05201758 0.00024441")
LIST(APPEND DET_LIH_PP_SCALARS "flux" "1.05207942 0.00018638")
ELSE()
LIST(APPEND DET_LIH_PP_SCALARS "kinetic" "0.14529655 0.000001")
LIST(APPEND DET_LIH_PP_SCALARS "totenergy" "-0.72276621 0.000001")
@ -128,15 +128,15 @@ ENDIF()
# LiH molecular dimer pseudopotential tests with Jastrow from XML
IF(QMC_MIXED_PRECISION)
LIST(APPEND DET_LIH_PP_XML_SCALARS "kinetic" "0.82737098 0.00034316")
LIST(APPEND DET_LIH_PP_XML_SCALARS "totenergy" "-0.78502242 0.00034224")
LIST(APPEND DET_LIH_PP_XML_SCALARS "eeenergy" "0.40036884 0.00000032")
LIST(APPEND DET_LIH_PP_XML_SCALARS "potential" "-1.61239340 0.00000155")
LIST(APPEND DET_LIH_PP_XML_SCALARS "ionion" "0.33179337 0.0000002")
LIST(APPEND DET_LIH_PP_XML_SCALARS "localecp" "-2.39561374 0.00000189")
LIST(APPEND DET_LIH_PP_XML_SCALARS "nonlocalecp" "0.05105813 0.0000002")
LIST(APPEND DET_LIH_PP_XML_SCALARS "kinetic" "0.82744207 0.00027385")
LIST(APPEND DET_LIH_PP_XML_SCALARS "totenergy" "-0.78495167 0.00027387")
LIST(APPEND DET_LIH_PP_XML_SCALARS "eeenergy" "0.40036895 0.000001")
LIST(APPEND DET_LIH_PP_XML_SCALARS "potential" "-1.61239373 0.00000192")
LIST(APPEND DET_LIH_PP_XML_SCALARS "ionion" "0.33179338 0.000001")
LIST(APPEND DET_LIH_PP_XML_SCALARS "localecp" "-2.39561420 0.00000213")
LIST(APPEND DET_LIH_PP_XML_SCALARS "nonlocalecp" "0.05105814 0.000001")
LIST(APPEND DET_LIH_PP_XML_SCALARS "samples" "9.00000000 0.0")
LIST(APPEND DET_LIH_PP_XML_SCALARS "flux" "-0.44718758 0.00068291")
LIST(APPEND DET_LIH_PP_XML_SCALARS "flux" "-0.44733048 0.00054106")
ELSE()
LIST(APPEND DET_LIH_PP_XML_SCALARS "kinetic" "0.82737098 0.000001")
LIST(APPEND DET_LIH_PP_XML_SCALARS "totenergy" "-0.78502242 0.000001")
@ -160,15 +160,15 @@ ENDIF()
# LiH molecular dimer pseudopotential tests with Jastrow from HDF5
IF(QMC_MIXED_PRECISION)
LIST(APPEND DET_LIH_PP_HDF5_SCALARS "kinetic" "0.77797717 0.00025129")
LIST(APPEND DET_LIH_PP_HDF5_SCALARS "totenergy" "-0.79724298 0.00025012")
LIST(APPEND DET_LIH_PP_HDF5_SCALARS "eeenergy" "0.22789450 0.0000002")
LIST(APPEND DET_LIH_PP_HDF5_SCALARS "potential" "-1.57522014 0.00000236")
LIST(APPEND DET_LIH_PP_HDF5_SCALARS "ionion" "0.33179337 0.0000002")
LIST(APPEND DET_LIH_PP_HDF5_SCALARS "localecp" "-2.13498879 0.00000248")
LIST(APPEND DET_LIH_PP_HDF5_SCALARS "kinetic" "0.77796918 0.00031073")
LIST(APPEND DET_LIH_PP_HDF5_SCALARS "totenergy" "-0.79725042 0.00031023")
LIST(APPEND DET_LIH_PP_HDF5_SCALARS "eeenergy" "0.22789440 0.000001")
LIST(APPEND DET_LIH_PP_HDF5_SCALARS "potential" "-1.57521959 0.0000022")
LIST(APPEND DET_LIH_PP_HDF5_SCALARS "ionion" "0.33179338 0.000001")
LIST(APPEND DET_LIH_PP_HDF5_SCALARS "localecp" "-2.13498816 0.00000215")
LIST(APPEND DET_LIH_PP_HDF5_SCALARS "nonlocalecp" "0.00008078 0.000001")
LIST(APPEND DET_LIH_PP_HDF5_SCALARS "samples" "9.00000000 0.0")
LIST(APPEND DET_LIH_PP_HDF5_SCALARS "flux" "-0.31481816 0.00050133")
LIST(APPEND DET_LIH_PP_HDF5_SCALARS "flux" "-0.31480187 0.0006186")
ELSE()
LIST(APPEND DET_LIH_PP_HDF5_SCALARS "kinetic" "0.77797717 0.000001")
LIST(APPEND DET_LIH_PP_HDF5_SCALARS "totenergy" "-0.79724298 0.000001")

418
tests/solids/diamondC_1x1x1_pp/CMakeLists.txt
View File

@ -483,16 +483,16 @@ endif()
#
IF(NOT QMC_CUDA)
IF(QMC_MIXED_PRECISION)
LIST(APPEND DET_DIAMOND_SCALARS "totenergy" "-10.65156025 0.00002215")
LIST(APPEND DET_DIAMOND_SCALARS "kinetic" "16.03245759 0.00002646")
LIST(APPEND DET_DIAMOND_SCALARS "potential" "-26.68401784 0.00000737")
LIST(APPEND DET_DIAMOND_SCALARS "eeenergy" "-1.64876057 0.00000242")
LIST(APPEND DET_DIAMOND_SCALARS "ionion" "-12.77566756 0.00000265")
LIST(APPEND DET_DIAMOND_SCALARS "localecp" "-13.45055710 0.00001011")
LIST(APPEND DET_DIAMOND_SCALARS "nonlocalecp" "1.19096740 0.00000788")
LIST(APPEND DET_DIAMOND_SCALARS "mpc" "-1.45236706 0.0000041")
LIST(APPEND DET_DIAMOND_SCALARS "totenergy" "-10.65155712 0.00001582")
LIST(APPEND DET_DIAMOND_SCALARS "kinetic" "16.03245992 0.00001650")
LIST(APPEND DET_DIAMOND_SCALARS "potential" "-26.68401704 0.00000819")
LIST(APPEND DET_DIAMOND_SCALARS "eeenergy" "-1.64876197 0.00000211")
LIST(APPEND DET_DIAMOND_SCALARS "ionion" "-12.77567016 0.000001")
LIST(APPEND DET_DIAMOND_SCALARS "localecp" "-13.45055537 0.00000725")
LIST(APPEND DET_DIAMOND_SCALARS "nonlocalecp" "1.19097047 0.00000439")
LIST(APPEND DET_DIAMOND_SCALARS "mpc" "-1.45236931 0.00000196")
LIST(APPEND DET_DIAMOND_SCALARS "samples" "9 0.0")
LIST(APPEND DET_DIAMOND_SCALARS "flux" "-14.25663001 0.00009664")
LIST(APPEND DET_DIAMOND_SCALARS "flux" "-14.25663444 0.00005886")
ELSE()
LIST(APPEND DET_DIAMOND_SCALARS "totenergy" "-10.65156025 0.000001")
LIST(APPEND DET_DIAMOND_SCALARS "kinetic" "16.03245759 0.000001")
@ -516,16 +516,16 @@ IF(NOT QMC_CUDA)
)
IF(QMC_MIXED_PRECISION)
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "totenergy" "-9.41183124 0.00002215")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "kinetic" "12.45901380 0.00002646")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "potential" "-21.87084504 0.00000737")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "eeenergy" "-2.52408475 0.00000242")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "ionion" "-12.77566744 0.00000265")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "localecp" "-6.28771209 0.00001011")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "nonlocalecp" "-0.28338076 0.00000788")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "mpc" "-2.25993371 0.0000041")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "totenergy" "-9.41184528 0.00001992")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "kinetic" "12.45900142 0.00001980")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "potential" "-21.87084670 0.00001931")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "eeenergy" "-2.52408721 0.00001190")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "ionion" "-12.77567016 0.000001")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "localecp" "-6.28770825 0.00001516")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "nonlocalecp" "-0.28338106 0.00000595")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "mpc" "-2.25993608 0.00001149")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "samples" "9 0.0")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "flux" "-14.97660158 0.00009664")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "flux" "-14.97659183 0.00004665")
ELSE()
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "totenergy" "-9.41183124 0.000001")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "kinetic" "12.45901380 0.000001")
@ -549,16 +549,16 @@ IF(NOT QMC_CUDA)
)
IF(QMC_MIXED_PRECISION)
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "totenergy" "-10.65617656 0.00040281")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "kinetic" "12.60316496 0.00039482")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "potential" "-23.25934152 0.00001497")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "eeenergy" "-3.48893469 0.00000228")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "ionion" "-12.77566756 0.00000265")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "localecp" "-8.52555807 0.00002099")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "nonlocalecp" "1.53081881 0.00000969")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "mpc" "-3.34182165 0.00000308")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "totenergy" "-10.65627080 0.00022771")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "kinetic" "12.60307264 0.00022263")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "potential" "-23.25934345 0.00001348")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "eeenergy" "-3.48893504 0.00000280")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "ionion" "-12.77567016 0.000001")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "localecp" "-8.52555859 0.00002025")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "nonlocalecp" "1.53082035 0.00000811")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "mpc" "-3.34182284 0.00000307")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "samples" "9 0.0")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "flux" "13.85780746 0.00089361")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "flux" "13.85794896 0.00099470")
ELSE()
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "totenergy" "-10.65617656 0.000001")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "kinetic" "12.60316496 0.000001")
@ -582,16 +582,16 @@ IF(NOT QMC_CUDA)
)
IF(QMC_MIXED_PRECISION)
LIST(APPEND DET_DIAMOND_KSPACE_SCALARS "totenergy" "-10.42800966 0.0000118")
LIST(APPEND DET_DIAMOND_KSPACE_SCALARS "kinetic" "11.79557948 0.00001222")
LIST(APPEND DET_DIAMOND_KSPACE_SCALARS "potential" "-22.22358913 0.000007")
LIST(APPEND DET_DIAMOND_KSPACE_SCALARS "eeenergy" "-1.30357077 0.00000541")
LIST(APPEND DET_DIAMOND_KSPACE_SCALARS "ionion" "-12.77566756 0.00000265")
LIST(APPEND DET_DIAMOND_KSPACE_SCALARS "localecp" "-9.17380267 0.00000821")
LIST(APPEND DET_DIAMOND_KSPACE_SCALARS "nonlocalecp" "1.02945187 0.00000344")
LIST(APPEND DET_DIAMOND_KSPACE_SCALARS "mpc" "-1.00378421 0.00000653")
LIST(APPEND DET_DIAMOND_KSPACE_SCALARS "totenergy" "-10.42800920 0.00001226")
LIST(APPEND DET_DIAMOND_KSPACE_SCALARS "kinetic" "11.79557753 0.00001421")
LIST(APPEND DET_DIAMOND_KSPACE_SCALARS "potential" "-22.22358673 0.00000791")
LIST(APPEND DET_DIAMOND_KSPACE_SCALARS "eeenergy" "-1.30357070 0.00000629")
LIST(APPEND DET_DIAMOND_KSPACE_SCALARS "ionion" "-12.77567016 0.000001")
LIST(APPEND DET_DIAMOND_KSPACE_SCALARS "localecp" "-9.17379702 0.00001481")
LIST(APPEND DET_DIAMOND_KSPACE_SCALARS "nonlocalecp" "1.02945115 0.00000270")
LIST(APPEND DET_DIAMOND_KSPACE_SCALARS "mpc" "-1.00378374 0.00000754")
LIST(APPEND DET_DIAMOND_KSPACE_SCALARS "samples" "9 0.0")
LIST(APPEND DET_DIAMOND_KSPACE_SCALARS "flux" "-10.16222139 0.0001345")
LIST(APPEND DET_DIAMOND_KSPACE_SCALARS "flux" "-10.16222861 0.00006170")
ELSE()
LIST(APPEND DET_DIAMOND_KSPACE_SCALARS "totenergy" "-10.42800966 0.000001")
LIST(APPEND DET_DIAMOND_KSPACE_SCALARS "kinetic" "11.79557948 0.000001")
@ -603,7 +603,7 @@ IF(NOT QMC_CUDA)
LIST(APPEND DET_DIAMOND_KSPACE_SCALARS "mpc" "-1.00378421 0.000001")
LIST(APPEND DET_DIAMOND_KSPACE_SCALARS "samples" "9 0.0")
LIST(APPEND DET_DIAMOND_KSPACE_SCALARS "flux" "-10.16222139 0.000001")
ENDIF()
ENDIF()
QMC_RUN_AND_CHECK(deterministic-diamondC_1x1x1_pp-vmc_sdj_kspace
"${CMAKE_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
@ -616,14 +616,14 @@ IF(NOT QMC_CUDA)
IF(QMC_MIXED_PRECISION)
LIST(APPEND DET_DIAMOND_DMC_SCALARS "totenergy" "-10.52335525 0.0002301")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "kinetic" "4.49059156 0.00002106")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "potential" "-15.01394682 0.0000074")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "eeenergy" "0.83205797 0.0000032")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "ionion" "-12.77566756 0.00000265")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "localecp" "-4.00159889 0.0000081")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "nonlocalecp" "0.93126167 0.0000016")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "mpc" "1.40050042 0.0000054")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "totenergy" "-10.52336521 0.00001129")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "kinetic" "4.49057680 0.00001257")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "potential" "-15.01394201 0.00000253")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "eeenergy" "0.83205956 0.00000157")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "ionion" "-12.77567016 0.000001")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "localecp" "-4.00159178 0.00000147")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "nonlocalecp" "0.93126037 0.000001")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "mpc" "1.40050428 0.00000225")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "samples" "9 0.0")
ELSE()
LIST(APPEND DET_DIAMOND_DMC_SCALARS "totenergy" "-10.52335525 0.000001")
@ -647,14 +647,14 @@ IF(NOT QMC_CUDA)
)
IF(QMC_MIXED_PRECISION)
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-9.53268995 0.0002301")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "kinetic" "10.18368235 0.00002106")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "potential" "-19.71637230 0.0000074")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "eeenergy" "-2.38849743 0.0000032")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "ionion" "-12.77566744 0.00000265")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "localecp" "-4.96629755 0.0000081")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "nonlocalecp" "0.41409012 0.0000016")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "mpc" "-2.00358802 0.0000054")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-9.53268532 0.00001562")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "kinetic" "10.18368670 0.00001143")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "potential" "-19.71637202 0.00000463")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "eeenergy" "-2.38849840 0.00000125")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "ionion" "-12.77567016 0.000001")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "localecp" "-4.96629415 0.0000047")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "nonlocalecp" "0.41409069 0.000001 ")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "mpc" "-2.00359004 0.000001")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "samples" "9 0.0")
ELSE()
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-9.53268995 0.000001")
@ -680,34 +680,34 @@ IF(NOT QMC_CUDA)
IF(QMC_MIXED_PRECISION)
# DMC cycle 1
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "totenergy" "-9.53151951 0.0002301")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "kinetic" "9.00930862 0.00002106")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "potential" "-18.54082813 0.0000074")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "eeenergy" "-2.11983454 0.0000032")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "ionion" "-12.77566744 0.00000265")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "localecp" "-4.36660098 0.0000081")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "nonlocalecp" "0.72127483 0.0000016")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "mpc" "-1.93675646 0.0000054")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "totenergy" "-9.53153130 0.0000139")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "kinetic" "9.00930034 0.00001647")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "potential" "-18.54083164 0.00000446")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "eeenergy" "-2.11983595 0.000001")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "ionion" "-12.77567016 0.000001")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "localecp" "-4.36659965 0.00000448")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "nonlocalecp" "0.72127412 0.00000178")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "mpc" "-1.93675985 0.00000122")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "samples" "9 0.0")
# DMC cycle 2
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "totenergy" "-10.56915192 0.0002301")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "kinetic" "14.41364745 0.00002106")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "potential" "-24.98279937 0.0000074")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "eeenergy" "-2.89879008 0.0000032")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "ionion" "-12.77566744 0.00000265")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "localecp" "-15.41389327 0.0000081")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "nonlocalecp" "6.10555142 0.00002153")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "mpc" "-2.61905530 0.0000054")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "totenergy" "-10.56917392 0.000027")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "kinetic" "14.41362921 0.00003329")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "potential" "-24.98280313 0.00003051")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "eeenergy" "-2.89879032 0.00000133")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "ionion" "-12.77567016 0.000001")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "localecp" "-15.41387689 0.00001471")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "nonlocalecp" "6.10553425 0.00001448")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "mpc" "-2.61905734 0.00000179")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "samples" "9 0.0")
# DMC cycle 3
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "totenergy" "-8.93215447 0.0002301")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "kinetic" "19.70828644 0.00002106")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "potential" "-28.64044091 0.0000074")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "eeenergy" "-1.15369726 0.0000032")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "ionion" "-12.77566744 0.00000265")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "localecp" "-16.18246211 0.00002548")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "nonlocalecp" "1.47138589 0.00001007")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "mpc" "-0.80671598 0.0000054")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "totenergy" "-8.93215498 0.00001861")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "kinetic" "19.70827934 0.00003064")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "potential" "-28.64043432 0.00001851")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "eeenergy" "-1.15369571 0.00000776")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "ionion" "-12.77567016 0.000001")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "localecp" "-16.18244873 0.00001536")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "nonlocalecp" "1.47138028 0.00000689")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "mpc" "-0.80671517 0.00000857")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "samples" "9 0.0")
ELSE()
# DMC cycle 1
@ -752,47 +752,47 @@ ENDIF()
2 DET_DIAMOND_DMC_MULTI2_SCALARS # DMC cycle 2
3 DET_DIAMOND_DMC_MULTI3_SCALARS # DMC cycle 3
)
IF(QMC_MIXED_PRECISION)
# VMC cycle 1
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "totenergy" "-10.51637540 0.0002301")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "kinetic" "12.21077547 0.00002106")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "potential" "-22.72715088 0.0000074")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "eeenergy" "-1.39227187 0.0000032")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "ionion" "-12.77566744 0.00000265")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "localecp" "-8.27169251 0.0000081")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "nonlocalecp" "-0.28751906 0.00000605")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "mpc" "-0.95018933 0.0000054")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "totenergy" "-10.51638314 0.00000925")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "kinetic" "12.21076917 0.00000858")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "potential" "-22.72715231 0.00000257")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "eeenergy" "-1.39227245 0.000001")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "ionion" "-12.77567016 0.000001")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "localecp" "-8.27168446 0.0000035")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "nonlocalecp" "-0.28752524 0.00000126")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "mpc" "-0.95019080 0.00000112")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "samples" "18 0.0")
# VMC cycle 2
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "totenergy" "-10.56981990 0.0002301")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "kinetic" "13.81348242 0.00002106")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "potential" "-24.38330232 0.0000074")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "eeenergy" "-2.08653334 0.0000032")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "ionion" "-12.77566744 0.00000265")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "localecp" "-10.59945467 0.0000081")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "nonlocalecp" "1.07835313 0.00002153")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "mpc" "-2.00098039 0.0000054")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "totenergy" "-10.56982090 0.00001796")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "kinetic" "13.81347725 0.0000143")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "potential" "-24.38329815 0.00000366")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "eeenergy" "-2.08653505 0.000001")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "ionion" "-12.77567016 0.000001")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "localecp" "-10.59945535 0.00000897")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "nonlocalecp" "1.07836240 0.00000743")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "mpc" "-2.00098290 0.000001")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "samples" "18 0.0")
# DMC cycle 1
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "totenergy" "-10.53594951 0.0002301")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "kinetic" "7.04048475 0.00002106")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "potential" "-17.57643425 0.0000074")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "eeenergy" "-1.15002397 0.0000032")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "ionion" "-12.77566744 0.00000265")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "localecp" "-3.78048098 0.00002548")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "nonlocalecp" "0.12973814 0.00001007")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "mpc" "-1.01498843 0.0000054")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "totenergy" "-10.53594970 0.00000979")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "kinetic" "7.04049333 0.00000959")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "potential" "-17.57644302 0.00000443")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "eeenergy" "-1.15002939 0.00000344")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "ionion" "-12.77567016 0.000001")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "localecp" "-3.78048184 0.00000184")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "nonlocalecp" "0.12973836 0.00000012")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "mpc" "-1.01499425 0.00000365")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "samples" "18 0.0")
# DMC cycle2
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "totenergy" "-9.72330413 0.0002301")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "kinetic" "11.45079979 0.00002106")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "potential" "-21.17410392 0.0000074")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "eeenergy" "-1.73936902 0.0000032")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "ionion" "-12.77566744 0.00000265")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "localecp" "-8.33547227 0.00002548")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "nonlocalecp" "1.67640481 0.00001007")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "mpc" "-1.50888780 0.0000054")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "totenergy" "-9.72330854 0.0000083")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "kinetic" "11.45079701 0.00000847")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "potential" "-21.17410555 0.00000232")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "eeenergy" "-1.73937136 0.000001")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "ionion" "-12.77567016 0.000001")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "localecp" "-8.33546910 0.00000206")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "nonlocalecp" "1.67640507 0.00000168")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "mpc" "-1.50889162 0.000001")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "samples" "18 0.0")
ELSE()
# VMC cycle 1
@ -852,16 +852,16 @@ ENDIF()
# CUDA references
ELSE()
IF(QMC_MIXED_PRECISION)
LIST(APPEND DET_DIAMOND_SCALARS "totenergy" "-10.55746628 0.00002215")
LIST(APPEND DET_DIAMOND_SCALARS "kinetic" "9.01980930 0.00002646")
LIST(APPEND DET_DIAMOND_SCALARS "potential" "-19.57727558 0.00000737")
LIST(APPEND DET_DIAMOND_SCALARS "eeenergy" "-1.98592535 0.00000242")
LIST(APPEND DET_DIAMOND_SCALARS "ionion" "-12.77566733 0.00000265")
LIST(APPEND DET_DIAMOND_SCALARS "localecp" "-5.21571338 0.00001011")
LIST(APPEND DET_DIAMOND_SCALARS "nonlocalecp" "0.40003047 0.00000788")
LIST(APPEND DET_DIAMOND_SCALARS "mpc" "-1.72569207 0.0000041")
LIST(APPEND DET_DIAMOND_SCALARS "totenergy" "-10.55745923 0.0000213")
LIST(APPEND DET_DIAMOND_SCALARS "kinetic" "9.01981971 0.00000356")
LIST(APPEND DET_DIAMOND_SCALARS "potential" "-19.57727588 0.00000255")
LIST(APPEND DET_DIAMOND_SCALARS "eeenergy" "-1.98592540 0.000001")
LIST(APPEND DET_DIAMOND_SCALARS "ionion" "-12.77566732 0.00000001")
LIST(APPEND DET_DIAMOND_SCALARS "localecp" "-5.21571393 0.00000221")
LIST(APPEND DET_DIAMOND_SCALARS "nonlocalecp" "0.40003076 0.000001")
LIST(APPEND DET_DIAMOND_SCALARS "mpc" "-1.72569333 0.000001")
LIST(APPEND DET_DIAMOND_SCALARS "samples" "9 0.0")
LIST(APPEND DET_DIAMOND_SCALARS "flux" "-7.45173815 0.00009664")
LIST(APPEND DET_DIAMOND_SCALARS "flux" "-7.45176087 0.00000863")
ELSE()
LIST(APPEND DET_DIAMOND_SCALARS "totenergy" "-10.55746628 0.000001")
LIST(APPEND DET_DIAMOND_SCALARS "kinetic" "9.01980930 0.000001")
@ -885,16 +885,16 @@ ELSE()
)
IF(QMC_MIXED_PRECISION)
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "totenergy" "-9.95744357 0.00002215")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "kinetic" "10.21669957 0.00002646")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "potential" "-20.17414314 0.00000737")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "eeenergy" "-4.02104723 0.00000242")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "ionion" "-12.77566733 0.00000265")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "localecp" "-3.57227218 0.00001011")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "nonlocalecp" "0.19484358 0.00000788")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "mpc" "-3.62855318 0.0000041")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "totenergy" "-9.95745569 0.00001281")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "kinetic" "10.21668907 0.00001385")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "potential" "-20.17414476 0.00000151")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "eeenergy" "-4.02104702 0.000001")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "ionion" "-12.77566732 0.000001")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "localecp" "-3.57226857 0.00000228")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "nonlocalecp" "0.19483814 0.00000166")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "mpc" "-3.62855170 0.0000011")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "samples" "9 0.0")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "flux" "-3.42019506 0.00009664")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "flux" "-3.42024391 0.00002337")
ELSE()
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "totenergy" "-9.95744357 0.000001")
LIST(APPEND DET_DIAMOND_EXCITED_SCALARS "kinetic" "10.21669957 0.000001")
@ -918,16 +918,16 @@ ELSE()
)
IF(QMC_MIXED_PRECISION)
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "totenergy" "-10.14408211 0.00040281")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "kinetic" "7.75107010 0.00039482")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "potential" "-17.89515221 0.00001497")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "eeenergy" "-2.24185969 0.00000228")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "ionion" "-12.77566733 0.00000265")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "localecp" "-2.90630261 0.00002099")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "nonlocalecp" "0.02867742 0.00000969")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "mpc" "-1.96586531 0.00000308")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "totenergy" "-10.14372721 0.00006116")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "kinetic" "7.75142874 0.00005689")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "potential" "-17.89515595 0.00000428")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "eeenergy" "-2.24186011 0.00000119")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "ionion" "-12.77566732 0.000001")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "localecp" "-2.90630818 0.00000161")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "nonlocalecp" "0.02867966 0.00000147")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "mpc" "-1.96586493 0.00000228")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "samples" "9 0.0")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "flux" "9.51804679 0.00089361")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "flux" "9.51736092 0.00008676")
ELSE()
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "totenergy" "-10.14408211 0.000001")
LIST(APPEND DET_DIAMOND_MESHF_SCALARS "kinetic" "7.75107010 0.000001")
@ -951,14 +951,14 @@ ELSE()
)
IF(QMC_MIXED_PRECISION)
LIST(APPEND DET_DIAMOND_DMC_SCALARS "totenergy" "-10.83933516 0.0002301")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "kinetic" "7.03524341 0.00002106")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "potential" "-17.87457857 0.0000074")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "eeenergy" "0.35584811 0.0000032")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "ionion" "-12.77566733 0.00000265")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "localecp" "-4.50273166 0.0000081")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "nonlocalecp" "-0.95202769 0.0000016")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "mpc" "1.50931484 0.0000054")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "totenergy" "-10.83933898 0.00000659")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "kinetic" "7.03523896 0.00000421")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "potential" "-17.87457794 0.00000448")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "eeenergy" "0.35584983 0.00000373")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "ionion" "-12.77566732 0.000001")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "localecp" "-4.50273251 0.000001")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "nonlocalecp" "-0.95202794 0.000001")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "mpc" "1.50931524 0.000001")
LIST(APPEND DET_DIAMOND_DMC_SCALARS "samples" "9 0.0")
ELSE()
LIST(APPEND DET_DIAMOND_DMC_SCALARS "totenergy" "-10.83933516 0.000001")
@ -982,14 +982,14 @@ ELSE()
)
IF(QMC_MIXED_PRECISION)
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-9.21905527 0.0002301")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "kinetic" "15.42549492 0.00002106")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "potential" "-24.64455020 0.0000074")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "eeenergy" "-3.60278146 0.0000032")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "ionion" "-12.77566733 0.00000265")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "localecp" "-5.26184183 0.0000081")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "nonlocalecp" "-3.00425958 0.0000016")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "mpc" "-3.24225511 0.0000054")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-9.21905229 0.00000121")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "kinetic" "15.42550061 0.00000517")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "potential" "-24.64455290 0.00000412")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "eeenergy" "-3.60278140 0.000001")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "ionion" "-12.77566732 0.000001")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "localecp" "-5.26184234 0.000001")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "nonlocalecp" "-3.00426184 0.00000354")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "mpc" "-3.24225487 0.000001")
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "samples" "9 0.0")
ELSE()
LIST(APPEND DET_DIAMOND_DMC_EXCITED_SCALARS "totenergy" "-9.21905527 0.000001")
@ -1014,34 +1014,34 @@ ELSE()
IF(QMC_MIXED_PRECISION)
# DMC cycle 1
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "totenergy" "-10.07098874 0.0002301")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "kinetic" "16.06910421 0.00002106")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "potential" "-26.14009295 0.0000074")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "eeenergy" "-3.69351123 0.0000032")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "ionion" "-12.77566733 0.00000265")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "localecp" "-7.61944653 0.0000081")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "nonlocalecp" "-2.05146786 0.0000016")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "mpc" "-3.42701255 0.0000054")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "totenergy" "-10.07097496 0.0000068")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "kinetic" "16.06911449 0.00001353")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "potential" "-26.14008945 0.00000673")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "eeenergy" "-3.69351147 0.000001")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "ionion" "-12.77566732 0.000001")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "localecp" "-7.61944431 0.00000678")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "nonlocalecp" "-2.05146635 0.000001")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "mpc" "-3.42701238 0.000001")
LIST(APPEND DET_DIAMOND_DMC_MULTI1_SCALARS "samples" "9 0.0")
# DMC cycle 2
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "totenergy" "-10.09232889 0.0002301")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "kinetic" "13.20815760 0.00002106")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "potential" "-23.30048649 0.0000074")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "eeenergy" "-3.99940945 0.0000032")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "ionion" "-12.77566733 0.00000265")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "localecp" "-5.49404385 0.0000081")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "nonlocalecp" "-1.03136586 0.0000016")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "mpc" "-3.79251458 0.0000054")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "totenergy" "-10.09233269 0.00001359")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "kinetic" "13.20815324 0.00001392")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "potential" "-23.30048592 0.00000286")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "eeenergy" "-3.99940957 0.000001")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "ionion" "-12.77566732 0.000001")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "localecp" "-5.49404338 0.00000333")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "nonlocalecp" "-1.03136566 0.000001")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "mpc" "-3.79251417 0.000001")
LIST(APPEND DET_DIAMOND_DMC_MULTI2_SCALARS "samples" "9 0.0")
# DMC cycle 3
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "totenergy" "-10.50196932 0.0002301")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "kinetic" "12.25912048 0.00002106")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "potential" "-22.76108980 0.0000074")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "eeenergy" "-4.27297792 0.0000032")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "ionion" "-12.77566733 0.00000265")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "localecp" "-4.95181728 0.0000081")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "nonlocalecp" "-0.76062727 0.0000016")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "mpc" "-4.09025506 0.0000054")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "totenergy" "-10.50197534 0.0000106")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "kinetic" "12.25911588 0.0000084")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "potential" "-22.76109121 0.0000077")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "eeenergy" "-4.27297794 0.000001")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "ionion" "-12.77566732 0.000001")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "localecp" "-4.95181896 0.00000766")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "nonlocalecp" "-0.76062700 0.000001")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "mpc" "-4.09025487 0.000001")
LIST(APPEND DET_DIAMOND_DMC_MULTI3_SCALARS "samples" "9 0.0")
ELSE()
# DMC cycle 1
@ -1089,44 +1089,44 @@ ENDIF()
IF(QMC_MIXED_PRECISION)
# VMC cycle 1
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "totenergy" "-11.11096200 0.0002301")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "kinetic" "11.87153776 0.00002106")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "potential" "-22.98249977 0.0000074")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "eeenergy" "-2.57496810 0.0000032")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "ionion" "-12.77566733 0.00000265")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "localecp" "-9.60549471 0.0000081")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "nonlocalecp" "1.97363037 0.00000576")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "mpc" "-2.33232160 0.0000054")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "totenergy" "-11.11096324 0.00000291")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "kinetic" "11.87153330 0.00000486")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "potential" "-22.98249654 0.0000032")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "eeenergy" "-2.57496840 0.000001")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "ionion" "-12.77566732 0.000001")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "localecp" "-9.60549625 0.00000394")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "nonlocalecp" "1.97363542 0.00000156")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "mpc" "-2.33232140 0.000001")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS1_SCALARS "samples" "18 0.0")
# VMC cycle 2
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "totenergy" "-10.85431955 0.0002301")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "kinetic" "11.77679195 0.00002106")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "potential" "-22.63111150 0.0000074")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "eeenergy" "-3.01702362 0.0000032")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "ionion" "-12.77566733 0.00000265")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "localecp" "-7.23401682 0.0000081")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "nonlocalecp" "0.39559627 0.00002153")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "mpc" "-2.80032628 0.0000054")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "totenergy" "-10.85429855 0.00003797")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "kinetic" "11.77680157 0.00001599")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "potential" "-22.63110705 0.00000483")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "eeenergy" "-3.01702281 0.000001")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "ionion" "-12.77566732 0.000001")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "localecp" "-7.23401173 0.00000803")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "nonlocalecp" "0.39559601 0.000001")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "mpc" "-2.80032609 0.000001")
LIST(APPEND DET_DIAMOND_VMC_MWALKERS2_SCALARS "samples" "18 0.0")
# DMC cycle 1
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "totenergy" "-10.31819817 0.0002301")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "kinetic" "15.62961311 0.00002106")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "potential" "-25.94781128 0.0000074")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "eeenergy" "-2.33834516 0.0000032")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "ionion" "-12.77566733 0.00000265")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "localecp" "-11.60747121 0.00002548")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "nonlocalecp" "0.77367241 0.00001007")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "mpc" "-2.03693292 0.0000054")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "totenergy" "-10.31819204 0.00001753")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "kinetic" "15.62961326 0.00001111")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "potential" "-25.94780531 0.00000641")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "eeenergy" "-2.33834387 0.00000195")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "ionion" "-12.77566732 0.000001")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "localecp" "-11.60746616 0.00000457")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "nonlocalecp" "0.77367224 0.000001")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "mpc" "-2.03693208 0.000001")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS1_SCALARS "samples" "18 0.0")
# DMC cycle 2
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "totenergy" "-10.80471716 0.0002301")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "kinetic" "12.74023623 0.00002106")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "potential" "-23.54495339 0.0000074")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "eeenergy" "-3.38394990 0.0000032")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "ionion" "-12.77566733 0.00000265")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "localecp" "-8.70014878 0.00002548")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "nonlocalecp" "1.31481262 0.00001007")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "mpc" "-3.34110760 0.0000054")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "totenergy" "-10.80471112 0.00000672")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "kinetic" "12.74023445 0.00001403")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "potential" "-23.54494494 0.00000795")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "eeenergy" "-3.38394953 0.000001")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "ionion" "-12.77566732 0.000001")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "localecp" "-8.70013857 0.0000099")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "nonlocalecp" "1.31481100 0.00000233")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "mpc" "-3.34110696 0.000001")
LIST(APPEND DET_DIAMOND_DMC_MWALKERS2_SCALARS "samples" "18 0.0")
ELSE()
# VMC cycle 1

306
tests/solids/diamondC_2x1x1_pp/CMakeLists.txt
View File

@ -179,25 +179,25 @@ ENDIF()
IF(NOT QMC_CUDA)
IF(QMC_MIXED_PRECISION)
IF(QMC_COMPLEX)
LIST(APPEND DET_DIAMOND2_SCALARS "totenergy" "-22.30283274 0.00003602")
LIST(APPEND DET_DIAMOND2_SCALARS "kinetic" "19.25965947 0.00019745")
LIST(APPEND DET_DIAMOND2_SCALARS "potential" "-41.56249222 0.00016144")
LIST(APPEND DET_DIAMOND2_SCALARS "eeenergy" "-7.25691718 0.0000394")
LIST(APPEND DET_DIAMOND2_SCALARS "ionion" "-25.55132676 0.00000708")
LIST(APPEND DET_DIAMOND2_SCALARS "localecp" "-10.85078393 0.00034775")
LIST(APPEND DET_DIAMOND2_SCALARS "nonlocalecp" "2.09653564 0.00014631")
LIST(APPEND DET_DIAMOND2_SCALARS "totenergy" "-22.30282849 0.00003531")
LIST(APPEND DET_DIAMOND2_SCALARS "kinetic" "19.25970008 0.00012922")
LIST(APPEND DET_DIAMOND2_SCALARS "potential" "-41.56252857 0.00009881")
LIST(APPEND DET_DIAMOND2_SCALARS "eeenergy" "-7.25690848 0.00002388")
LIST(APPEND DET_DIAMOND2_SCALARS "ionion" "-25.55133296 0.0000014")
LIST(APPEND DET_DIAMOND2_SCALARS "localecp" "-10.85086697 0.00021079")
LIST(APPEND DET_DIAMOND2_SCALARS "nonlocalecp" "2.09657984 0.00008703")
LIST(APPEND DET_DIAMOND2_SCALARS "samples" "9.00000000 0.0")
LIST(APPEND DET_DIAMOND2_SCALARS "flux" "-5.34634371 0.00072225")
LIST(APPEND DET_DIAMOND2_SCALARS "flux" "-5.34650349 0.00047629")
ELSE()
LIST(APPEND DET_DIAMOND2_SCALARS "totenergy" "-22.29890271 0.00007409")
LIST(APPEND DET_DIAMOND2_SCALARS "kinetic" "19.26597773 0.00022163")
LIST(APPEND DET_DIAMOND2_SCALARS "potential" "-41.56488044 0.00014754")
LIST(APPEND DET_DIAMOND2_SCALARS "eeenergy" "-7.25613869 0.00003831")
LIST(APPEND DET_DIAMOND2_SCALARS "ionion" "-25.55132676 0.00000708")
LIST(APPEND DET_DIAMOND2_SCALARS "localecp" "-10.85686146 0.00034016")
LIST(APPEND DET_DIAMOND2_SCALARS "nonlocalecp" "2.09944647 0.00015307")
LIST(APPEND DET_DIAMOND2_SCALARS "totenergy" "-22.29892024 0.00008588")
LIST(APPEND DET_DIAMOND2_SCALARS "kinetic" "19.26598410 0.00014541")
LIST(APPEND DET_DIAMOND2_SCALARS "potential" "-41.56490434 0.00007327")
LIST(APPEND DET_DIAMOND2_SCALARS "eeenergy" "-7.25613581 0.00002740")
LIST(APPEND DET_DIAMOND2_SCALARS "ionion" "-25.55133291 0.00000135")
LIST(APPEND DET_DIAMOND2_SCALARS "localecp" "-10.85690056 0.00018856")
LIST(APPEND DET_DIAMOND2_SCALARS "nonlocalecp" "2.09946494 0.00010037")
LIST(APPEND DET_DIAMOND2_SCALARS "samples" "9.00000000 0.0")
LIST(APPEND DET_DIAMOND2_SCALARS "flux" "-5.36609515 0.00064723")
LIST(APPEND DET_DIAMOND2_SCALARS "flux" "-5.36613862 0.00026178")
ENDIF()
ELSE()
IF(QMC_COMPLEX)
@ -244,25 +244,25 @@ IF(NOT QMC_CUDA)
IF(QMC_MIXED_PRECISION)
IF(QMC_COMPLEX)
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-21.82533699 0.00003602")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "kinetic" "22.21682105 0.00019745")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-44.04215804 0.00016144")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "eeenergy" "-6.22920728 0.0000394")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55132710 0.00000708")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "localecp" "-13.30258890 0.00034775")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "1.04096524 0.00014631")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-21.82533046 0.00003607")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "kinetic" "22.21682064 0.00005723")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-44.04215109 0.00004795")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "eeenergy" "-6.22921220 0.00001674")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55133296 0.0000014")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "localecp" "-13.30257077 0.00005318")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "1.04096483 0.00000726")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "samples" "9.00000000 0.0")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "-19.91551775 0.00072225")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "-19.91569882 0.00047829")
ELSE()
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-21.82258916 0.00007409")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "kinetic" "22.21966742 0.00022163")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-44.04225658 0.00014754")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "eeenergy" "-6.22921778 0.00003831")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55132710 0.00000708")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "localecp" "-13.30273399 0.00034016")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "1.04102228 0.00015307")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-21.82258864 0.00002587")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "kinetic" "22.21966036 0.00006011")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-44.04224900 0.00004784")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "eeenergy" "-6.22922160 0.00001946")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55133291 0.00000135")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "localecp" "-13.30271625 0.00004867")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "1.04102175 0.00000802")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "samples" "9.00000000 0.0")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "-19.92285549 0.00064723")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "-19.92297713 0.0005331")
ENDIF()
ELSE()
IF(QMC_COMPLEX)
@ -300,25 +300,25 @@ IF(NOT QMC_CUDA)
# VMC DELAYED-UPDATE
IF(QMC_MIXED_PRECISION)
IF(QMC_COMPLEX)
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "totenergy" "-20.94752145 0.00001301")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "kinetic" "16.53205375 0.00001323")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "potential" "-37.47957520 0.00000625")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "eeenergy" "-4.25515766 0.00000539")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "ionion" "-25.55132676 0.00000708")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "localecp" "-9.39410085 0.0000114")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "nonlocalecp" "1.72101007 0.00000372")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "totenergy" "-20.94751794 0.00001857")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "kinetic" "16.53206588 0.00002208")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "potential" "-37.47958111 0.00002475")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "eeenergy" "-4.25515637 0.00000418")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "ionion" "-25.55133296 0.0000014")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "localecp" "-9.39410011 0.00002983")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "nonlocalecp" "1.72100833 0.00000237")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "samples" "9.00000000 0.0")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "flux" "-12.47274689 0.0000238")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "flux" "-12.47276797 0.00007329")
ELSE()
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "totenergy" "-20.94387935 0.00001637")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "kinetic" "16.53547309 0.00002257")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "potential" "-37.47935243 0.00001643")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "eeenergy" "-4.25504502 0.00000925")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "ionion" "-25.55132676 0.00000708")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "localecp" "-9.39386209 0.00002275")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "nonlocalecp" "1.72088142 0.00000776")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "totenergy" "-20.94387477 0.0000242")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "kinetic" "16.53548278 0.00002493")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "potential" "-37.47935755 0.00002767")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "eeenergy" "-4.25504497 0.00000506")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "ionion" "-25.55133291 0.00000135")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "localecp" "-9.39386018 0.00002929")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "nonlocalecp" "1.72088050 0.0000045")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "samples" "9.00000000 0.0")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "flux" "-12.48031692 0.00005328")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "flux" "-12.48033341 0.00006604")
ENDIF()
ELSE()
IF(QMC_COMPLEX)
@ -356,22 +356,22 @@ IF(NOT QMC_CUDA)
# DMC RUN
IF(QMC_MIXED_PRECISION)
IF(QMC_COMPLEX)
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "totenergy" "-21.04525132 0.00001242")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "kinetic" "22.67697372 0.00002856")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "potential" "-43.72222505 0.00004707")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "eeenergy" "-6.17624438 0.00000494")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "ionion" "-25.55132676 0.00000708")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "localecp" "-9.10929967 0.0000227")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "nonlocalecp" "-2.88535424 0.00001082")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "totenergy" "-21.04525299 0.00001029")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "kinetic" "22.67695498 0.00001003")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "potential" "-43.72220797 0.00000515")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "eeenergy" "-6.17624904 0.000001")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "ionion" "-25.55133296 0.0000014")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "localecp" "-9.10928079 0.00000442")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "nonlocalecp" "-2.88534519 0.00000177")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "samples" "9.00000000 0.0")
ELSE()
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "totenergy" "-21.05325436 0.00006475")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "kinetic" "22.66901302 0.00003406")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "potential" "-43.72226738 0.00002096")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "eeenergy" "-6.17624150 0.00000382")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "ionion" "-25.55132676 0.00000708")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "localecp" "-9.10934270 0.00000891")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "nonlocalecp" "-2.88535642 0.00001507")
ELSE()
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "totenergy" "-21.05326001 0.00001462")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "kinetic" "22.66898761 0.00001749")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "potential" "-43.72224762 0.00000912")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "eeenergy" "-6.17623877 0.00000144")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "ionion" "-25.55133291 0.00000135")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "localecp" "-9.10933337 0.00000562")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "nonlocalecp" "-2.88534257 0.00000442")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "samples" "9.00000000 0.0")
ENDIF()
ELSE()
@ -407,22 +407,22 @@ IF(NOT QMC_CUDA)
IF(QMC_MIXED_PRECISION)
IF(QMC_COMPLEX)
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-19.57992731 0.00001242")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "kinetic" "24.19434492 0.00002856")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-43.77427223 0.00004707")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "eeenergy" "-5.85898752 0.00000494")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55132710 0.00000708")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "localecp" "-16.64208258 0.0000227")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "4.27812496 0.00001082")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-19.57990811 0.00002128")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "kinetic" "24.19436676 0.00002563")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-43.77427487 0.00000861")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "eeenergy" "-5.85898725 0.00000192")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55133296 0.0000014")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "localecp" "-16.64208323 0.00000777")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "4.27812857 0.00001229")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "samples" "9.00000000 0.0")
ELSE()
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-19.58550609 0.00006475")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "kinetic" "24.18875130 0.00003406")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-43.77425738 0.00002096")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "eeenergy" "-5.85898144 0.00000382")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55132710 0.00000708")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "localecp" "-16.64210491 0.00000891")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "4.27815606 0.00001507")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-19.58550132 0.00001859")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "kinetic" "24.18875877 0.00002343")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-43.77426009 0.00001142")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "eeenergy" "-5.85898179 0.00000163")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55133291 0.00000135")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "localecp" "-16.64210613 0.00001074")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "4.27816074 0.00001354")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "samples" "9.00000000 0.0")
ENDIF()
ELSE()
@ -461,25 +461,25 @@ ELSE()
# VMC runs
IF(QMC_MIXED_PRECISION)
IF(QMC_COMPLEX)
LIST(APPEND DET_DIAMOND2_SCALARS "totenergy" "-21.89021689 0.00003602")
LIST(APPEND DET_DIAMOND2_SCALARS "kinetic" "19.34474147 0.00019745")
LIST(APPEND DET_DIAMOND2_SCALARS "potential" "-41.23495836 0.00016144")
LIST(APPEND DET_DIAMOND2_SCALARS "eeenergy" "-5.80717002 0.0000394")
LIST(APPEND DET_DIAMOND2_SCALARS "ionion" "-25.55132694 0.00000708")
LIST(APPEND DET_DIAMOND2_SCALARS "localecp" "-12.80697507 0.00034775")
LIST(APPEND DET_DIAMOND2_SCALARS "nonlocalecp" "2.93051366 0.00014631")
LIST(APPEND DET_DIAMOND2_SCALARS "totenergy" "-21.89020271 0.000001")
LIST(APPEND DET_DIAMOND2_SCALARS "kinetic" "19.34475506 0.000001")
LIST(APPEND DET_DIAMOND2_SCALARS "potential" "-41.23495773 0.000001")
LIST(APPEND DET_DIAMOND2_SCALARS "eeenergy" "-5.80716999 0.000001")
LIST(APPEND DET_DIAMOND2_SCALARS "ionion" "-25.55132700 0.000001")
LIST(APPEND DET_DIAMOND2_SCALARS "localecp" "-12.80697124 0.000001")
LIST(APPEND DET_DIAMOND2_SCALARS "nonlocalecp" "2.93051050 0.000001")
LIST(APPEND DET_DIAMOND2_SCALARS "samples" "9.00000000 0.0")
LIST(APPEND DET_DIAMOND2_SCALARS "flux" "-10.84152599 0.00072225")
LIST(APPEND DET_DIAMOND2_SCALARS "flux" "-10.84155379 0.000001")
ELSE()
LIST(APPEND DET_DIAMOND2_SCALARS "totenergy" "-21.88560221 0.00007409")
LIST(APPEND DET_DIAMOND2_SCALARS "kinetic" "19.34913447 0.00022163")
LIST(APPEND DET_DIAMOND2_SCALARS "potential" "-41.23473668 0.00014754")
LIST(APPEND DET_DIAMOND2_SCALARS "eeenergy" "-5.80717246 0.00003831")
LIST(APPEND DET_DIAMOND2_SCALARS "ionion" "-25.55132694 0.00000708")
LIST(APPEND DET_DIAMOND2_SCALARS "localecp" "-12.80670171 0.00034016")
LIST(APPEND DET_DIAMOND2_SCALARS "nonlocalecp" "2.93046442 0.00015307")
LIST(APPEND DET_DIAMOND2_SCALARS "totenergy" "-21.88556165 0.00004413")
LIST(APPEND DET_DIAMOND2_SCALARS "kinetic" "19.34915172 0.000001")
LIST(APPEND DET_DIAMOND2_SCALARS "potential" "-41.23473552 0.000001")
LIST(APPEND DET_DIAMOND2_SCALARS "eeenergy" "-5.80717379 0.000001")
LIST(APPEND DET_DIAMOND2_SCALARS "ionion" "-25.55132700 0.000001")
LIST(APPEND DET_DIAMOND2_SCALARS "localecp" "-12.80669738 0.000001")
LIST(APPEND DET_DIAMOND2_SCALARS "nonlocalecp" "2.93046265 0.000001")
LIST(APPEND DET_DIAMOND2_SCALARS "samples" "9.00000000 0.0")
LIST(APPEND DET_DIAMOND2_SCALARS "flux" "-10.85014255 0.00064723")
LIST(APPEND DET_DIAMOND2_SCALARS "flux" "-10.85016100 0.000001")
ENDIF()
ELSE()
IF(QMC_COMPLEX)
@ -516,25 +516,25 @@ ELSE()
IF(QMC_MIXED_PRECISION)
IF(QMC_COMPLEX)
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-19.35640958 0.00003602")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "kinetic" "18.11200421 0.00019745")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-37.46841379 0.00016144")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "eeenergy" "-5.23945567 0.0000394")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55132694 0.00000708")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "localecp" "-7.80156231 0.00034775")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "1.12393113 0.00014631")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-19.35642529 0.000001")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "kinetic" "18.11198878 0.000001")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-37.46841406 0.000001")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "eeenergy" "-5.23945531 0.000001")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55132700 0.000001")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "localecp" "-7.80155630 0.000001")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "1.12392455 0.000001")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "samples" "9.00000000 0.0")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "-7.26683500 0.00072225")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "-7.26682921 0.000001")
ELSE()
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-19.33596948 0.00007409")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "kinetic" "18.13251898 0.00022163")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-37.46848846 0.00014754")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "eeenergy" "-5.23953030 0.00003831")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55132694 0.00000708")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "localecp" "-7.80152053 0.00034016")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "1.12388931 0.00015307")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "totenergy" "-19.33597770 0.000001")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "kinetic" "18.13249727 0.000001")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "potential" "-37.46847497 0.000001")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "eeenergy" "-5.23953168 0.000001")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "ionion" "-25.55132700 0.000001")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "localecp" "-7.80151290 0.000001")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "nonlocalecp" "1.12389661 0.000001")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "samples" "9.00000000 0.0")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "-7.30760928 0.00064723")
LIST(APPEND DET_DIAMOND2_EXCITED_SCALARS "flux" "-7.30756715 0.000001")
ENDIF()
ELSE()
IF(QMC_COMPLEX)
@ -572,25 +572,25 @@ ELSE()
# VMC DELAYED-UPDATE
IF(QMC_MIXED_PRECISION)
IF(QMC_COMPLEX)
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "totenergy" "-21.74275370 0.00015137")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "kinetic" "17.06504267 0.00001323")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "potential" "-38.80779637 0.00014239")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "eeenergy" "-7.30320156 0.00015133")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "ionion" "-25.55132694 0.00000708")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "localecp" "-6.87209644 0.00004774")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "nonlocalecp" "0.91882857 0.00000372")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "totenergy" "-21.74272438 0.00000295")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "kinetic" "17.06505401 0.00001773")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "potential" "-38.80777839 0.00002067")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "eeenergy" "-7.30321549 0.000001")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "ionion" "-25.55132700 0.000001")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "localecp" "-6.87205995 0.00002244")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "nonlocalecp" "0.91882405 0.00000196")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "samples" "9.00000000 0.0")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "flux" "-10.69683005 0.00014265")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "flux" "-10.69693323 0.00003947")
ELSE()
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "totenergy" "-21.74333602 0.00001637")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "kinetic" "17.06562079 0.00002257")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "potential" "-38.80895681 0.00001643")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "eeenergy" "-7.30220276 0.00000925")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "ionion" "-25.55132694 0.00000708")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "localecp" "-6.87457977 0.00002275")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "nonlocalecp" "0.91915265 0.00000776")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "totenergy" "-21.74329110 0.000001")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "kinetic" "17.06563817 0.00000561")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "potential" "-38.80892928 0.00000640")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "eeenergy" "-7.30222239 0.00000634 ")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "ionion" "-25.55132700 0.000001")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "localecp" "-6.87452550 0.00001503")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "nonlocalecp" "0.91914560 0.00000223")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "samples" "9.00000000 0.0")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "flux" "-10.69100800 0.00018039")
LIST(APPEND DET_DIAMOND2_DELAY_SCALARS "flux" "-10.69117935 0.00001544")
ENDIF()
ELSE()
IF(QMC_COMPLEX)
@ -628,22 +628,22 @@ ELSE()
# DMC RUN
IF(QMC_MIXED_PRECISION)
IF(QMC_COMPLEX)
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "totenergy" "-19.40280208 0.00001242")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "kinetic" "18.56465081 0.00002856")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "potential" "-37.96745289 0.00004707")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "eeenergy" "-5.71650065 0.00000494")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "ionion" "-25.55132694 0.00000708")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "localecp" "-7.86569882 0.0000227")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "nonlocalecp" "1.16607351 0.00001082")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "totenergy" "-19.40279265 0.00000295")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "kinetic" "18.56465345 0.0000024")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "potential" "-37.96744609 0.000001")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "eeenergy" "-5.71650118 0.000001")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "ionion" "-25.55132700 0.000001")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "localecp" "-7.86569111 0.000001")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "nonlocalecp" "1.16607320 0.000001")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "samples" "9.00000000 0.0")
ELSE()
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "totenergy" "-19.40332849 0.00006475")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "kinetic" "18.56411412 0.00003406")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "potential" "-37.96744262 0.00002096")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "eeenergy" "-5.71649975 0.00000382")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "ionion" "-25.55132694 0.00000708")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "localecp" "-7.86569564 0.00000891")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "nonlocalecp" "1.16607971 0.00001507")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "totenergy" "-19.40331460 0.00000131")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "kinetic" "18.56412573 0.000001")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "potential" "-37.96744033 0.000001")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "eeenergy" "-5.71649889 0.000001")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "ionion" "-25.55132700 0.000001")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "localecp" "-7.86569526 0.000001")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "nonlocalecp" "1.16608082 0.000001")
LIST(APPEND DET_DIAMOND2_DMC_SCALARS "samples" "9.00000000 0.0")
ENDIF()
ELSE()
@ -679,22 +679,22 @@ ELSE()
IF(QMC_MIXED_PRECISION)
IF(QMC_COMPLEX)
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-20.66429132 0.00001242")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "kinetic" "22.80991044 0.00002856")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-43.47420176 0.00004707")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "eeenergy" "-0.24794375 0.00000494")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55132694 0.00000708")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "localecp" "-16.58651611 0.0000227")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "-1.08841496 0.00001082")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-20.66429486 0.00000973")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "kinetic" "22.80989205 0.00000743")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-43.47418691 0.00000230")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "eeenergy" "-0.24794420 0.000001")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55132700 0.000001")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "localecp" "-16.58651542 0.000001")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "-1.08840029 0.000001")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "samples" "9.00000000 0.0")
ELSE()
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-20.65380482 0.00006475")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "kinetic" "22.82032553 0.00003406")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-43.47413035 0.00002096")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "eeenergy" "-0.24793700 0.00000382")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55132694 0.00000708")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "localecp" "-16.58647423 0.00000891")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "-1.08839219 0.00001507")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "totenergy" "-20.65383596 0.00000927")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "kinetic" "22.82030441 0.00001099")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "potential" "-43.47414037 0.00000172")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "eeenergy" "-0.24793713 0.00000176")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "ionion" "-25.55132700 0.000001")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "localecp" "-16.58648564 0.000001")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "nonlocalecp" "-1.08839060 0.000001")
LIST(APPEND DET_DIAMOND2_DMC_EXCITED_SCALARS "samples" "9.00000000 0.0")
ENDIF()
ELSE()